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{
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{
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{
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{
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"structure_string": "Ti4 Ga2 C2\n1.0\n1.539970 -2.667307 0.000000\n1.539970 2.667307 0.000000\n0.000000 0.000000 13.453339\nTi Ga C\n4 2 2\ndirect\n0.333333 0.666667 0.084960 Ti\n0.666667 0.333333 0.584960 Ti\n0.666667 0.333333 0.915040 Ti\n0.333333 0.666667 0.415040 Ti\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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{
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{
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"id": "mp-570061",
"created_at": "2022-09-04T14:39:23.227646Z",
"structure_string": "Nd24 N8 Cl48\n1.0\n10.579504 0.000000 0.000000\n0.000000 11.360329 0.000000\n0.000000 0.000000 16.512510\nNd N Cl\n24 8 48\ndirect\n0.987754 0.712642 0.548147 Nd\n0.655648 0.462431 0.676911 Nd\n0.487754 0.712642 0.951853 Nd\n0.844352 0.962431 0.676911 Nd\n0.512246 0.212642 0.548147 Nd\n0.640243 0.020698 0.938801 Nd\n0.512246 0.287358 0.048147 Nd\n0.344352 0.962431 0.823089 Nd\n0.859757 0.520698 0.938801 Nd\n0.359757 0.979302 0.061199 Nd\n0.344352 0.537569 0.323089 Nd\n0.640243 0.479302 0.438801 Nd\n0.012246 0.212642 0.951853 Nd\n0.859757 0.979302 0.438801 Nd\n0.140243 0.479302 0.061199 Nd\n0.012246 0.287358 0.451853 Nd\n0.487754 0.787358 0.451853 Nd\n0.655648 0.037569 0.176911 Nd\n0.155648 0.037569 0.323089 Nd\n0.987754 0.787358 0.048147 Nd\n0.844352 0.537569 0.176911 Nd\n0.359757 0.520698 0.561199 Nd\n0.155648 0.462431 0.823089 Nd\n0.140243 0.020698 0.561199 Nd\n0.951495 0.592576 0.060487 N\n0.451495 0.592576 0.439513 N\n0.048505 0.407424 0.939513 N\n0.048505 0.092576 0.439513 N\n0.548505 0.407424 0.560487 N\n0.951495 0.907424 0.560487 N\n0.548505 0.092576 0.060487 N\n0.451495 0.907424 0.939513 N\n0.471378 0.316082 0.374903 Cl\n0.631181 0.933721 0.339850 Cl\n0.251523 0.785558 0.544251 Cl\n0.896003 0.423420 0.772305 Cl\n0.028622 0.683918 0.874903 Cl\n0.834035 0.783597 0.185581 Cl\n0.471378 0.183918 0.874903 Cl\n0.334035 0.716403 0.814419 Cl\n0.528622 0.683918 0.625097 Cl\n0.528622 0.816082 0.125097 Cl\n0.971378 0.183918 0.625097 Cl\n0.356020 0.470817 0.945738 Cl\n0.396003 0.423420 0.727695 Cl\n0.368819 0.433721 0.160150 Cl\n0.131181 0.566279 0.660150 Cl\n0.368819 0.066279 0.660150 Cl\n0.971378 0.316082 0.125097 Cl\n0.251523 0.714442 0.044251 Cl\n0.643980 0.529183 0.054262 Cl\n0.165965 0.216403 0.814419 Cl\n0.603997 0.576580 0.272305 Cl\n0.896003 0.076580 0.272305 Cl\n0.103997 0.576580 0.227695 Cl\n0.165965 0.283597 0.314419 Cl\n0.748477 0.214442 0.455749 Cl\n0.748477 0.285558 0.955749 Cl\n0.868819 0.433721 0.339850 Cl\n0.834035 0.716403 0.685581 Cl\n0.356020 0.029183 0.445738 Cl\n0.028622 0.816082 0.374903 Cl\n0.751523 0.714442 0.455749 Cl\n0.603997 0.923420 0.772305 Cl\n0.643980 0.970817 0.554262 Cl\n0.856020 0.029183 0.054262 Cl\n0.665965 0.283597 0.185581 Cl\n0.631181 0.566279 0.839850 Cl\n0.131181 0.933721 0.160150 Cl\n0.868819 0.066279 0.839850 Cl\n0.751523 0.785558 0.955749 Cl\n0.248477 0.285558 0.544251 Cl\n0.143980 0.529183 0.445738 Cl\n0.143980 0.970817 0.945738 Cl\n0.334035 0.783597 0.314419 Cl\n0.103997 0.923420 0.727695 Cl\n0.665965 0.216403 0.685581 Cl\n0.396003 0.076580 0.227695 Cl\n0.856020 0.470817 0.554262 Cl\n0.248477 0.214442 0.044251 Cl\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Nd",
"N",
"Cl"
],
"chemical_system": "Cl-N-Nd",
"density": 4.414201036499993,
"density_atomic": 0.04031073133128428,
"volume": 1984.5831955401352,
"volume_molar": 14.939299191841624,
"formula_full": "Nd24 N8 Cl48",
"formula_reduced": "Nd3NCl6",
"formula_anonymous": "AB3C6",
"energy": -475.03626098,
"energy_per_atom": -5.93795326225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.67626098,
"band_gap": 3.3706,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.631000Z",
"spacegroup": 61
}
]
}